3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

C19H18ClNO4S2 — CID 41067906

IUPAC3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H18ClNO4S2/c1-12-6-7-14(25-12)10-21(13-8-9-27(23,24)11-13)19(22)18-17(20)15-4-2-3-5-16(15)26-18/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyXPPTZSOPTPDFJB-ZDUSSCGKSA-N
MW423.94 g/mol
LogP4.29
Rot. Bonds4

About 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 41067906) has the molecular formula C19H18ClNO4S2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID41067906
Molecular FormulaC19H18ClNO4S2
Molecular Weight423.94 g/mol
Exact Mass423.04
IUPAC Name3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H18ClNO4S2/c1-12-6-7-14(25-12)10-21(13-8-9-27(23,24)11-13)19(22)18-17(20)15-4-2-3-5-16(15)26-18/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyXPPTZSOPTPDFJB-ZDUSSCGKSA-N
XLogP4.29
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 19244279
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18880214
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18818222
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(4-propoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 18879900
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 11835456

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 41067906) is 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XPPTZSOPTPDFJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClNO4S2/c1-12-6-7-14(25-12)10-21(13-8-9-27(23,24)11-13)19(22)18-17(20)15-4-2-3-5-16(15)26-18/h2-7,13H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41067906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).