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

C23H25ClFN5O5S — CID 91056082

IUPAC5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NC1CCC1)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C23H25ClFN5O5S/c24-19-7-6-18(36-19)22(33)26-11-17(29-23(34)27-13-2-1-3-13)21(32)28-16-5-4-14(10-15(16)25)30-8-9-35-12-20(30)31/h4-7,10,13,17H,1-3,8-9,11-12H2,(H,26,33)(H,28,32)(H2,27,29,34)/t17-/m0/s1
InChIKeyGYUNEWFRJWWEGA-KRWDZBQOSA-N
MW538.00 g/mol
LogP2.49
Rot. Bonds8

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

5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91056082) has the molecular formula C23H25ClFN5O5S and a molecular weight of 538.00 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID91056082
Molecular FormulaC23H25ClFN5O5S
Molecular Weight538.00 g/mol
Exact Mass537.12
IUPAC Name5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(NC1CCC1)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C23H25ClFN5O5S/c24-19-7-6-18(36-19)22(33)26-11-17(29-23(34)27-13-2-1-3-13)21(32)28-16-5-4-14(10-15(16)25)30-8-9-35-12-20(30)31/h4-7,10,13,17H,1-3,8-9,11-12H2,(H,26,33)(H,28,32)(H2,27,29,34)/t17-/m0/s1
InChIKeyGYUNEWFRJWWEGA-KRWDZBQOSA-N
XLogP2.49
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91056082) is 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-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-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC1CCC1)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.
What is the InChIKey of 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is GYUNEWFRJWWEGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClFN5O5S/c24-19-7-6-18(36-19)22(33)26-11-17(29-23(34)27-13-2-1-3-13)21(32)28-16-5-4-14(10-15(16)25)30-8-9-35-12-20(30)31/h4-7,10,13,17H,1-3,8-9,11-12H2,(H,26,33)(H,28,32)(H2,27,29,34)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91056082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).