N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide

C53H49FN12O3S6 — CID 123391550

IUPACN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide
SMILESCCn1c(SC(F)C(=O)Nc2ccc(-c3cc(-c4nnc(SC(C(=O)Nc5ccccc5)C5CC5)n4CC)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C3(Sc4nnc(-c5ccsc5)n4CC)CC3)cc2)c1
InChIInChI=1S/C53H49FN12O3S6/c1-4-64-45(59-61-50(64)73-42(33-12-13-33)47(67)55-37-10-8-7-9-11-37)35-26-40(71-29-35)31-14-18-38(19-15-31)56-48(68)43(54)74-51-62-60-46(65(51)5-2)36-27-41(72-30-36)32-16-20-39(21-17-32)57-49(69)53(23-24-53)75-52-63-58-44(66(52)6-3)34-22-25-70-28-34/h7-11,14-22,25-30,33,42-43H,4-6,12-13,23-24H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)
InChIKeyAZWGJBHCYHMFOA-UHFFFAOYSA-N
MW1113.46 g/mol
LogP12.84
Rot. Bonds21

About N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide

N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide (PubChem CID 123391550) has the molecular formula C53H49FN12O3S6 and a molecular weight of 1113.46 g/mol. Its IUPAC name is N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide
PubChem CID123391550
Molecular FormulaC53H49FN12O3S6
Molecular Weight1113.46 g/mol
Exact Mass1112.24
IUPAC NameN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide
SMILESCCn1c(SC(F)C(=O)Nc2ccc(-c3cc(-c4nnc(SC(C(=O)Nc5ccccc5)C5CC5)n4CC)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C3(Sc4nnc(-c5ccsc5)n4CC)CC3)cc2)c1
InChIInChI=1S/C53H49FN12O3S6/c1-4-64-45(59-61-50(64)73-42(33-12-13-33)47(67)55-37-10-8-7-9-11-37)35-26-40(71-29-35)31-14-18-38(19-15-31)56-48(68)43(54)74-51-62-60-46(65(51)5-2)36-27-41(72-30-36)32-16-20-39(21-17-32)57-49(69)53(23-24-53)75-52-63-58-44(66(52)6-3)34-22-25-70-28-34/h7-11,14-22,25-30,33,42-43H,4-6,12-13,23-24H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)
InChIKeyAZWGJBHCYHMFOA-UHFFFAOYSA-N
XLogP12.84
TPSA179.43 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.46
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide (CID 123391550) is N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide is CCn1c(SC(F)C(=O)Nc2ccc(-c3cc(-c4nnc(SC(C(=O)Nc5ccccc5)C5CC5)n4CC)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C3(Sc4nnc(-c5ccsc5)n4CC)CC3)cc2)c1.
What is the InChIKey of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide?
The InChIKey is AZWGJBHCYHMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49FN12O3S6/c1-4-64-45(59-61-50(64)73-42(33-12-13-33)47(67)55-37-10-8-7-9-11-37)35-26-40(71-29-35)31-14-18-38(19-15-31)56-48(68)43(54)74-51-62-60-46(65(51)5-2)36-27-41(72-30-36)32-16-20-39(21-17-32)57-49(69)53(23-24-53)75-52-63-58-44(66(52)6-3)34-22-25-70-28-34/h7-11,14-22,25-30,33,42-43H,4-6,12-13,23-24H2,1-3H3,(H,55,67)(H,56,68)(H,57,69).
What are the key properties of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide?
N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide has a molecular weight of 1113.46 g/mol, XLogP of 12.84, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-1-cyclopropyl-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123391550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).