3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide

C24H22Cl3N9O3S — CID 54008460

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide
SMILESCN(Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)c1nn[nH]n1
InChIInChI=1S/C24H22Cl3N9O3S/c1-35(24-31-33-34-32-24)11-13-12-40-21(19(13)27)23(38)30-20-16(22(37)29-18-3-2-14(25)10-28-18)8-15(26)9-17(20)36-4-6-39-7-5-36/h2-3,8-10,12H,4-7,11H2,1H3,(H,30,38)(H,28,29,37)(H,31,32,33,34)
InChIKeyKQOREBAKYXCCBE-UHFFFAOYSA-N
MW622.93 g/mol
LogP4.59
Rot. Bonds8

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide (PubChem CID 54008460) has the molecular formula C24H22Cl3N9O3S and a molecular weight of 622.93 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide
PubChem CID54008460
Molecular FormulaC24H22Cl3N9O3S
Molecular Weight622.93 g/mol
Exact Mass621.06
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide
SMILESCN(Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)c1nn[nH]n1
InChIInChI=1S/C24H22Cl3N9O3S/c1-35(24-31-33-34-32-24)11-13-12-40-21(19(13)27)23(38)30-20-16(22(37)29-18-3-2-14(25)10-28-18)8-15(26)9-17(20)36-4-6-39-7-5-36/h2-3,8-10,12H,4-7,11H2,1H3,(H,30,38)(H,28,29,37)(H,31,32,33,34)
InChIKeyKQOREBAKYXCCBE-UHFFFAOYSA-N
XLogP4.59
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide (CID 54008460) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide is CN(Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)c1nn[nH]n1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is KQOREBAKYXCCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N9O3S/c1-35(24-31-33-34-32-24)11-13-12-40-21(19(13)27)23(38)30-20-16(22(37)29-18-3-2-14(25)10-28-18)8-15(26)9-17(20)36-4-6-39-7-5-36/h2-3,8-10,12H,4-7,11H2,1H3,(H,30,38)(H,28,29,37)(H,31,32,33,34).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 622.93 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[methyl(2H-tetrazol-5-yl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 54008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).