N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide

C21H22ClN3O4S2 — CID 69153954

IUPACN-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCC(=O)NCCS(=O)(=O)C[C@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C21H22ClN3O4S2/c1-12(26)23-6-7-31(28,29)11-16-15-5-3-2-4-13(15)8-17(16)24-20(27)18-9-14-10-19(22)30-21(14)25-18/h2-5,9-10,16-17,25H,6-8,11H2,1H3,(H,23,26)(H,24,27)/t16-,17+/m0/s1
InChIKeyFMUUNSCZZQMSCR-DLBZAZTESA-N
MW480.01 g/mol
LogP2.87
Rot. Bonds7

About N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide

N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 69153954) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID69153954
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC NameN-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESCC(=O)NCCS(=O)(=O)C[C@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C21H22ClN3O4S2/c1-12(26)23-6-7-31(28,29)11-16-15-5-3-2-4-13(15)8-17(16)24-20(27)18-9-14-10-19(22)30-21(14)25-18/h2-5,9-10,16-17,25H,6-8,11H2,1H3,(H,23,26)(H,24,27)/t16-,17+/m0/s1
InChIKeyFMUUNSCZZQMSCR-DLBZAZTESA-N
XLogP2.87
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 69154103
2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 69153798
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58717470
tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate
CID 59355902
2-chloro-N-[(1S,2R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 69154885
2-chloro-N-[(1R,2R)-1-[(2-hydroxyacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 10237504
2-chloro-N-[(1R,2R)-1-[(2-methoxyacetyl)-methylamino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 11668873
2-chloro-N-[(1R,2R)-1-[[(2S)-2-hydroxypropanoyl]-methylamino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58757480
2-chloro-N-(2,3-dihydro-1H-inden-2-yl)-6H-thieno[2,3-b]pyrrole-5-carboxamide;2,3-dihydroxy-N-methylpropanamide
CID 143006205
2-chloro-N-[(1R,2R)-1-[2,3-dihydroxypropanoyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58757495
2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58816548
2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 46891446

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 69153954) is N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is CC(=O)NCCS(=O)(=O)C[C@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is FMUUNSCZZQMSCR-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-12(26)23-6-7-31(28,29)11-16-15-5-3-2-4-13(15)8-17(16)24-20(27)18-9-14-10-19(22)30-21(14)25-18/h2-5,9-10,16-17,25H,6-8,11H2,1H3,(H,23,26)(H,24,27)/t16-,17+/m0/s1.
What are the key properties of N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide?
N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(2-acetamidoethylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 69153954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).