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

C19H16Cl2N2O3S2 — CID 69238485

IUPAC2-[[(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
SMILESCC(S[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1)C(=O)O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-8(19(25)26)27-16-10-5-3-2-4-9(10)6-11(16)23-18(24)12-7-13-15(22-12)14(20)17(21)28-13/h2-5,7-8,11,16,22H,6H2,1H3,(H,23,24)(H,25,26)/t8?,11-,16-/m1/s1
InChIKeyAHWMAMZSPRTSJZ-IXXMUXJMSA-N
MW455.39 g/mol
LogP5.14
Rot. Bonds5

About 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

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 (PubChem CID 69238485) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID69238485
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC Name2-[[(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
SMILESCC(S[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1)C(=O)O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-8(19(25)26)27-16-10-5-3-2-4-9(10)6-11(16)23-18(24)12-7-13-15(22-12)14(20)17(21)28-13/h2-5,7-8,11,16,22H,6H2,1H3,(H,23,24)(H,25,26)/t8?,11-,16-/m1/s1
InChIKeyAHWMAMZSPRTSJZ-IXXMUXJMSA-N
XLogP5.14
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(S[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AHWMAMZSPRTSJZ-IXXMUXJMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c1-8(19(25)26)27-16-10-5-3-2-4-9(10)6-11(16)23-18(24)12-7-13-15(22-12)14(20)17(21)28-13/h2-5,7-8,11,16,22H,6H2,1H3,(H,23,24)(H,25,26)/t8?,11-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69238485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).