5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C25H28ClFN4O4S — CID 140517756

IUPAC5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC1CC1)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C25H28ClFN4O4S/c26-22-8-7-21(36-22)25(34)28-12-20(31(16-3-4-16)13-15-1-2-15)24(33)29-19-6-5-17(11-18(19)27)30-9-10-35-14-23(30)32/h5-8,11,15-16,20H,1-4,9-10,12-14H2,(H,28,34)(H,29,33)/t20-/m0/s1
InChIKeyPTYKAVLBJSASFL-FQEVSTJZSA-N
MW535.04 g/mol
LogP3.52
Rot. Bonds10

About 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 140517756) has the molecular formula C25H28ClFN4O4S and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID140517756
Molecular FormulaC25H28ClFN4O4S
Molecular Weight535.04 g/mol
Exact Mass534.15
IUPAC Name5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC1CC1)C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C25H28ClFN4O4S/c26-22-8-7-21(36-22)25(34)28-12-20(31(16-3-4-16)13-15-1-2-15)24(33)29-19-6-5-17(11-18(19)27)30-9-10-35-14-23(30)32/h5-8,11,15-16,20H,1-4,9-10,12-14H2,(H,28,34)(H,29,33)/t20-/m0/s1
InChIKeyPTYKAVLBJSASFL-FQEVSTJZSA-N
XLogP3.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 140517756) is 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC1CC1)C1CC1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is PTYKAVLBJSASFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN4O4S/c26-22-8-7-21(36-22)25(34)28-12-20(31(16-3-4-16)13-15-1-2-15)24(33)29-19-6-5-17(11-18(19)27)30-9-10-35-14-23(30)32/h5-8,11,15-16,20H,1-4,9-10,12-14H2,(H,28,34)(H,29,33)/t20-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).