dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate

C25H28Cl2N2O6S — CID 70880141

IUPACdimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1C2C=CC=CC2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C25H28Cl2N2O6S/c1-33-10-6-9-25(23(31)34-2,24(32)35-3)18-14-8-5-4-7-13(14)11-15(18)29-22(30)16-12-17-20(28-16)19(26)21(27)36-17/h4-5,7-8,12-15,18,28H,6,9-11H2,1-3H3,(H,29,30)/t13?,14?,15-,18-/m1/s1
InChIKeyZUVLOODSDLVXEO-PPPKJHQXSA-N
MW555.48 g/mol
LogP4.77
Rot. Bonds9

About dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate

dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate (PubChem CID 70880141) has the molecular formula C25H28Cl2N2O6S and a molecular weight of 555.48 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
PubChem CID70880141
Molecular FormulaC25H28Cl2N2O6S
Molecular Weight555.48 g/mol
Exact Mass554.10
IUPAC Namedimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1C2C=CC=CC2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C25H28Cl2N2O6S/c1-33-10-6-9-25(23(31)34-2,24(32)35-3)18-14-8-5-4-7-13(14)11-15(18)29-22(30)16-12-17-20(28-16)19(26)21(27)36-17/h4-5,7-8,12-15,18,28H,6,9-11H2,1-3H3,(H,29,30)/t13?,14?,15-,18-/m1/s1
InChIKeyZUVLOODSDLVXEO-PPPKJHQXSA-N
XLogP4.77
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate (CID 70880141) is dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate is COCCCC(C(=O)OC)(C(=O)OC)[C@@H]1C2C=CC=CC2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
The InChIKey is ZUVLOODSDLVXEO-PPPKJHQXSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6S/c1-33-10-6-9-25(23(31)34-2,24(32)35-3)18-14-8-5-4-7-13(14)11-15(18)29-22(30)16-12-17-20(28-16)19(26)21(27)36-17/h4-5,7-8,12-15,18,28H,6,9-11H2,1-3H3,(H,29,30)/t13?,14?,15-,18-/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate?
dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate has a molecular weight of 555.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate is sourced from PubChem (CID 70880141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).