3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid

C19H16ClN3O4S — CID 91420446

IUPAC3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)cc2[nH]1
InChIInChI=1S/C19H16ClN3O4S/c20-15-7-11-14(28-15)6-13(21-11)19(27)22-12-5-9-3-1-2-4-10(9)18(12)23-16(24)8-17(25)26/h1-4,6-7,12,18,21H,5,8H2,(H,22,27)(H,23,24)(H,25,26)/t12-,18-/m1/s1
InChIKeyNSPWFRNKADFREP-KZULUSFZSA-N
MW417.87 g/mol
LogP2.87
Rot. Bonds5

About 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid

3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid (PubChem CID 91420446) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid
PubChem CID91420446
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)cc2[nH]1
InChIInChI=1S/C19H16ClN3O4S/c20-15-7-11-14(28-15)6-13(21-11)19(27)22-12-5-9-3-1-2-4-10(9)18(12)23-16(24)8-17(25)26/h1-4,6-7,12,18,21H,5,8H2,(H,22,27)(H,23,24)(H,25,26)/t12-,18-/m1/s1
InChIKeyNSPWFRNKADFREP-KZULUSFZSA-N
XLogP2.87
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid with MolForge

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Related Compounds

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-[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
2,3-dichloro-N-[(1S,2S)-1-(pyridine-3-carbonylamino)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 10174054
2-[[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]sulfanyl]propanoic acid
CID 69238485
5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280
2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 46891446
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-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 90840020
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-[(1R,2R)-1-[(2-methoxyacetyl)-methylamino]-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 11668873
N-[(1R,2R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxamide
CID 166328107

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid (CID 91420446) is 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)cc2[nH]1.
What is the InChIKey of 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid?
The InChIKey is NSPWFRNKADFREP-KZULUSFZSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-15-7-11-14(28-15)6-13(21-11)19(27)22-12-5-9-3-1-2-4-10(9)18(12)23-16(24)8-17(25)26/h1-4,6-7,12,18,21H,5,8H2,(H,22,27)(H,23,24)(H,25,26)/t12-,18-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid?
3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid has a molecular weight of 417.87 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-[(2-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 91420446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).