N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C25H22FN3OS2 — CID 46340714

IUPACN-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccs1
InChIInChI=1S/C25H22FN3OS2/c26-16-9-11-17(12-10-16)27-25(30)29-15-19-18-5-1-2-7-21(18)32-24(19)28-13-3-6-20(28)23(29)22-8-4-14-31-22/h3-4,6,8-14,23H,1-2,5,7,15H2,(H,27,30)
InChIKeyLVLPOMZZLPVCTH-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.76
Rot. Bonds2

About N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340714) has the molecular formula C25H22FN3OS2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340714
Molecular FormulaC25H22FN3OS2
Molecular Weight463.60 g/mol
Exact Mass463.12
IUPAC NameN-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccs1
InChIInChI=1S/C25H22FN3OS2/c26-16-9-11-17(12-10-16)27-25(30)29-15-19-18-5-1-2-7-21(18)32-24(19)28-13-3-6-20(28)23(29)22-8-4-14-31-22/h3-4,6,8-14,23H,1-2,5,7,15H2,(H,27,30)
InChIKeyLVLPOMZZLPVCTH-UHFFFAOYSA-N
XLogP6.76
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

(7S)-N-(4-bromo-3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220908
(7R)-7-(3,5-difluorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724786
N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340707
(7S)-N-propan-2-yl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873434
(7R)-7-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873395
(7S)-7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873321
7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340578
(7R)-N-(2,5-dimethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873361
(7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873394
7-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340368
(7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716455
N-propyl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340729

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340714) is N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(Nc1ccc(F)cc1)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1cccs1.
What is the InChIKey of N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is LVLPOMZZLPVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS2/c26-16-9-11-17(12-10-16)27-25(30)29-15-19-18-5-1-2-7-21(18)32-24(19)28-13-3-6-20(28)23(29)22-8-4-14-31-22/h3-4,6,8-14,23H,1-2,5,7,15H2,(H,27,30).
What are the key properties of N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).