2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C17H18N2O4S3 — CID 8953954

IUPAC2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)s1
InChIInChI=1S/C17H18N2O4S3/c1-10-7-13(11(2)25-10)15(20)9-24-17-18-14-8-12(5-6-16(14)23-17)26(21,22)19(3)4/h5-8H,9H2,1-4H3
InChIKeyNQVSIGTZBHDPBC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.73
Rot. Bonds6

About 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 8953954) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID8953954
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)s1
InChIInChI=1S/C17H18N2O4S3/c1-10-7-13(11(2)25-10)15(20)9-24-17-18-14-8-12(5-6-16(14)23-17)26(21,22)19(3)4/h5-8H,9H2,1-4H3
InChIKeyNQVSIGTZBHDPBC-UHFFFAOYSA-N
XLogP3.73
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 8953954) is 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is Cc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)s1.
What is the InChIKey of 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NQVSIGTZBHDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-10-7-13(11(2)25-10)15(20)9-24-17-18-14-8-12(5-6-16(14)23-17)26(21,22)19(3)4/h5-8H,9H2,1-4H3.
What are the key properties of 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 8953954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).