2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid

C24H28Cl2N2O4S — CID 143271483

IUPAC2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid
SMILESCCOCCC(CC)[C@@H]1c2ccccc2CC1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.O=CO
InChIInChI=1S/C23H26Cl2N2O2S.CH2O2/c1-3-13(9-10-29-4-2)19-15-8-6-5-7-14(15)11-16(19)27-23(28)17-12-18-21(26-17)20(24)22(25)30-18;2-1-3/h5-8,12-13,16,19,26H,3-4,9-11H2,1-2H3,(H,27,28);1H,(H,2,3)/t13?,16?,19-;/m1./s1
InChIKeyWNCNDMPHXQRKQH-LGMQYVEUSA-N
MW511.47 g/mol
LogP6.13
Rot. Bonds8

About 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid

2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid (PubChem CID 143271483) has the molecular formula C24H28Cl2N2O4S and a molecular weight of 511.47 g/mol. Its IUPAC name is 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid.

Molecular Properties

Compound Name2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid
PubChem CID143271483
Molecular FormulaC24H28Cl2N2O4S
Molecular Weight511.47 g/mol
Exact Mass510.11
IUPAC Name2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid
SMILESCCOCCC(CC)[C@@H]1c2ccccc2CC1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.O=CO
InChIInChI=1S/C23H26Cl2N2O2S.CH2O2/c1-3-13(9-10-29-4-2)19-15-8-6-5-7-14(15)11-16(19)27-23(28)17-12-18-21(26-17)20(24)22(25)30-18;2-1-3/h5-8,12-13,16,19,26H,3-4,9-11H2,1-2H3,(H,27,28);1H,(H,2,3)/t13?,16?,19-;/m1./s1
InChIKeyWNCNDMPHXQRKQH-LGMQYVEUSA-N
XLogP6.13
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2,3-dichloro-N-[(1R)-1-(5-methoxypentan-2-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 143271486
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
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
2,3-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
(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl) N-[(1S,2S)-1-formamido-2,3-dihydro-1H-inden-2-yl]carbamate
CID 87885308
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
ethyl 2-[3-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]acetate
CID 143009825
2,3-dichloro-N-[2-(2-methoxyphenoxy)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 10156899
2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 69153798
(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 68930958
2-[(1R,2R)-2-[(5-chloro-7-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11675427
ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 143271418

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The IUPAC name of 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid (CID 143271483) is 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid.
What is the SMILES notation for 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The canonical SMILES for 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid is CCOCCC(CC)[C@@H]1c2ccccc2CC1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.O=CO.
What is the InChIKey of 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The InChIKey is WNCNDMPHXQRKQH-LGMQYVEUSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S.CH2O2/c1-3-13(9-10-29-4-2)19-15-8-6-5-7-14(15)11-16(19)27-23(28)17-12-18-21(26-17)20(24)22(25)30-18;2-1-3/h5-8,12-13,16,19,26H,3-4,9-11H2,1-2H3,(H,27,28);1H,(H,2,3)/t13?,16?,19-;/m1./s1.
What are the key properties of 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid has a molecular weight of 511.47 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(1R)-1-(1-ethoxypentan-3-yl)-2,3-dihydro-1H-inden-2-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide;formic acid is sourced from PubChem (CID 143271483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).