N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide

C23H20Cl2F2N2O4S2 — CID 75073878

IUPACN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
SMILESCC12CCCC(C=CC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C23H20Cl2F2N2O4S2/c1-23-8-2-3-14(5-7-18(30)28-35(32,33)20-10-15(24)22(25)34-20)21(23)29(19(31)11-23)12-13-4-6-16(26)17(27)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,28,30)
InChIKeyPHNUKZHPDNLCSR-UHFFFAOYSA-N
MW561.46 g/mol
LogP5.57
Rot. Bonds6

About N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide

N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (PubChem CID 75073878) has the molecular formula C23H20Cl2F2N2O4S2 and a molecular weight of 561.46 g/mol. Its IUPAC name is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
PubChem CID75073878
Molecular FormulaC23H20Cl2F2N2O4S2
Molecular Weight561.46 g/mol
Exact Mass560.02
IUPAC NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
SMILESCC12CCCC(C=CC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C23H20Cl2F2N2O4S2/c1-23-8-2-3-14(5-7-18(30)28-35(32,33)20-10-15(24)22(25)34-20)21(23)29(19(31)11-23)12-13-4-6-16(26)17(27)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,28,30)
InChIKeyPHNUKZHPDNLCSR-UHFFFAOYSA-N
XLogP5.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?
The IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (CID 75073878) is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.
What is the SMILES notation for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?
The canonical SMILES for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is CC12CCCC(C=CC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.
What is the InChIKey of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?
The InChIKey is PHNUKZHPDNLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2O4S2/c1-23-8-2-3-14(5-7-18(30)28-35(32,33)20-10-15(24)22(25)34-20)21(23)29(19(31)11-23)12-13-4-6-16(26)17(27)9-13/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,28,30).
What are the key properties of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?
N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide has a molecular weight of 561.46 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is sourced from PubChem (CID 75073878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).