1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea

C16H18N2O4S — CID 126437311

IUPAC1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea
SMILESCCc1oc2c(NC(=O)N[C@H]3C=CS(=O)(=O)C3)cccc2c1C
InChIInChI=1S/C16H18N2O4S/c1-3-14-10(2)12-5-4-6-13(15(12)22-14)18-16(19)17-11-7-8-23(20,21)9-11/h4-8,11H,3,9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyHXWUSURIOZGDKG-NSHDSACASA-N
MW334.40 g/mol
LogP2.74
Rot. Bonds3

About 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea

1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea (PubChem CID 126437311) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea
PubChem CID126437311
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea
SMILESCCc1oc2c(NC(=O)N[C@H]3C=CS(=O)(=O)C3)cccc2c1C
InChIInChI=1S/C16H18N2O4S/c1-3-14-10(2)12-5-4-6-13(15(12)22-14)18-16(19)17-11-7-8-23(20,21)9-11/h4-8,11H,3,9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyHXWUSURIOZGDKG-NSHDSACASA-N
XLogP2.74
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea with MolForge

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Related Compounds

1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
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CID 95871007
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CID 72861764
1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 102566887
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
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CID 174281750
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
N-[2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenyl]acetamide
CID 66419453
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828062
4-(diethylaminomethyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-ethylfuran-2-carboxamide
CID 46993377
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea (CID 126437311) is 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea is CCc1oc2c(NC(=O)N[C@H]3C=CS(=O)(=O)C3)cccc2c1C.
What is the InChIKey of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea?
The InChIKey is HXWUSURIOZGDKG-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-14-10(2)12-5-4-6-13(15(12)22-14)18-16(19)17-11-7-8-23(20,21)9-11/h4-8,11H,3,9H2,1-2H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea?
1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea has a molecular weight of 334.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(2-ethyl-3-methyl-1-benzofuran-7-yl)urea is sourced from PubChem (CID 126437311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).