5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide

C28H37ClN4O5S3 — CID 10233123

IUPAC5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN(C(C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1
InChIInChI=1S/C28H37ClN4O5S3/c1-3-21(34)18-33(41(37,38)26-11-9-24(40-26)23-8-10-25(29)39-23)22-12-16-31(28(22)36)19(2)27(35)32-15-6-7-20(32)17-30-13-4-5-14-30/h8-11,19-20,22H,3-7,12-18H2,1-2H3/t19?,20-,22-/m0/s1
InChIKeyYPIJHYHSCNPCAY-BXBRYHBFSA-N
MW641.28 g/mol
LogP4.18
Rot. Bonds11

About 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide

5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 10233123) has the molecular formula C28H37ClN4O5S3 and a molecular weight of 641.28 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
PubChem CID10233123
Molecular FormulaC28H37ClN4O5S3
Molecular Weight641.28 g/mol
Exact Mass640.16
IUPAC Name5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESCCC(=O)CN([C@H]1CCN(C(C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1
InChIInChI=1S/C28H37ClN4O5S3/c1-3-21(34)18-33(41(37,38)26-11-9-24(40-26)23-8-10-25(29)39-23)22-12-16-31(28(22)36)19(2)27(35)32-15-6-7-20(32)17-30-13-4-5-14-30/h8-11,19-20,22H,3-7,12-18H2,1-2H3/t19?,20-,22-/m0/s1
InChIKeyYPIJHYHSCNPCAY-BXBRYHBFSA-N
XLogP4.18
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 69329785
6-chloro-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329611
2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 22017031
5-(5-chlorothiophen-2-yl)-N-methyl-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
CID 20581201
5-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-(2-oxobutyl)-1-benzothiophene-2-sulfonamide
CID 69058926
ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate
CID 20581484
N-[1-[2-[2-[(4-acetylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-5-(5-chlorothiophen-2-yl)thiophene-2-sulfonamide
CID 20581575
5-(5-chlorothiophen-2-yl)-N-[1-[2-[2-(2,5-dihydropyrrol-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide
CID 20581154
N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide
CID 59056331
2-chloro-5-thiophen-2-ylthiophene;N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]-5-thiophen-2-ylthiophene-2-sulfonamide
CID 21106699
6-chloro-N-[(3S)-1-[(2R)-1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-N-methylnaphthalene-2-sulfonamide
CID 69329850
N-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
CID 20581629

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide (CID 10233123) is 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide is CCC(=O)CN([C@H]1CCN(C(C)C(=O)N2CCC[C@H]2CN2CCCC2)C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is YPIJHYHSCNPCAY-BXBRYHBFSA-N. The full InChI is InChI=1S/C28H37ClN4O5S3/c1-3-21(34)18-33(41(37,38)26-11-9-24(40-26)23-8-10-25(29)39-23)22-12-16-31(28(22)36)19(2)27(35)32-15-6-7-20(32)17-30-13-4-5-14-30/h8-11,19-20,22H,3-7,12-18H2,1-2H3/t19?,20-,22-/m0/s1.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 641.28 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-(2-oxobutyl)-N-[(3S)-2-oxo-1-[1-oxo-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 10233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).