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

C20H21ClN2O5S2 — CID 69154103

IUPAC2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(N[C@@H]1Cc2ccccc2[C@@H]1CS(=O)(=O)CC(O)CO)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C20H21ClN2O5S2/c21-18-7-12-6-17(23-20(12)29-18)19(26)22-16-5-11-3-1-2-4-14(11)15(16)10-30(27,28)9-13(25)8-24/h1-4,6-7,13,15-16,23-25H,5,8-10H2,(H,22,26)/t13?,15-,16+/m0/s1
InChIKeyMVWQXWWJWCYNDA-PXWJKWRZSA-N
MW468.98 g/mol
LogP2.09
Rot. Bonds7

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

2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 69154103) has the molecular formula C20H21ClN2O5S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID69154103
Molecular FormulaC20H21ClN2O5S2
Molecular Weight468.98 g/mol
Exact Mass468.06
IUPAC Name2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
SMILESO=C(N[C@@H]1Cc2ccccc2[C@@H]1CS(=O)(=O)CC(O)CO)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C20H21ClN2O5S2/c21-18-7-12-6-17(23-20(12)29-18)19(26)22-16-5-11-3-1-2-4-14(11)15(16)10-30(27,28)9-13(25)8-24/h1-4,6-7,13,15-16,23-25H,5,8-10H2,(H,22,26)/t13?,15-,16+/m0/s1
InChIKeyMVWQXWWJWCYNDA-PXWJKWRZSA-N
XLogP2.09
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 69153798
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
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58717470
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
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-[(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-[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-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-methoxyacetyl)-methylamino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 11668873
2-[(1R,2R)-2-[(5-chloro-7-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11675427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 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) is 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is O=C(N[C@@H]1Cc2ccccc2[C@@H]1CS(=O)(=O)CC(O)CO)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is MVWQXWWJWCYNDA-PXWJKWRZSA-N. The full InChI is InChI=1S/C20H21ClN2O5S2/c21-18-7-12-6-17(23-20(12)29-18)19(26)22-16-5-11-3-1-2-4-14(11)15(16)10-30(27,28)9-13(25)8-24/h1-4,6-7,13,15-16,23-25H,5,8-10H2,(H,22,26)/t13?,15-,16+/m0/s1.
What are the key properties of 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?
2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 468.98 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2R)-1-(2,3-dihydroxypropylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 69154103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).