2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide

C22H25N3O5S2 — CID 126651325

IUPAC2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
SMILESCS(=O)(=O)C(CCN1Cc2cc(C#CC#CC3CN([C@H]4CCOC4)C3)sc2C1=O)C(N)=O
InChIInChI=1S/C22H25N3O5S2/c1-32(28,29)19(21(23)26)6-8-24-13-16-10-18(31-20(16)22(24)27)5-3-2-4-15-11-25(12-15)17-7-9-30-14-17/h10,15,17,19H,6-9,11-14H2,1H3,(H2,23,26)/t17-,19?/m0/s1
InChIKeyCQFMUQBCPXSRKD-KKFHFHRHSA-N
MW475.59 g/mol
LogP0.07
Rot. Bonds6

About 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide

2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide (PubChem CID 126651325) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide.

Molecular Properties

Compound Name2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
PubChem CID126651325
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
SMILESCS(=O)(=O)C(CCN1Cc2cc(C#CC#CC3CN([C@H]4CCOC4)C3)sc2C1=O)C(N)=O
InChIInChI=1S/C22H25N3O5S2/c1-32(28,29)19(21(23)26)6-8-24-13-16-10-18(31-20(16)22(24)27)5-3-2-4-15-11-25(12-15)17-7-9-30-14-17/h10,15,17,19H,6-9,11-14H2,1H3,(H2,23,26)/t17-,19?/m0/s1
InChIKeyCQFMUQBCPXSRKD-KKFHFHRHSA-N
XLogP0.07
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide?
The IUPAC name of 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide (CID 126651325) is 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide.
What is the SMILES notation for 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide?
The canonical SMILES for 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide is CS(=O)(=O)C(CCN1Cc2cc(C#CC#CC3CN([C@H]4CCOC4)C3)sc2C1=O)C(N)=O.
What is the InChIKey of 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide?
The InChIKey is CQFMUQBCPXSRKD-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-32(28,29)19(21(23)26)6-8-24-13-16-10-18(31-20(16)22(24)27)5-3-2-4-15-11-25(12-15)17-7-9-30-14-17/h10,15,17,19H,6-9,11-14H2,1H3,(H2,23,26)/t17-,19?/m0/s1.
What are the key properties of 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide?
2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide has a molecular weight of 475.59 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide is sourced from PubChem (CID 126651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).