(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone

C14H11NO2S2 — CID 154058921

IUPAC(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C
InChIInChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3
InChIKeyHAMGANPNHPFOMU-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.10
Rot. Bonds2

About (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone

(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone (PubChem CID 154058921) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
PubChem CID154058921
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C
InChIInChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3
InChIKeyHAMGANPNHPFOMU-UHFFFAOYSA-N
XLogP4.10
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
(5-methyl-2-phenylfuran-3-yl)-thiophen-2-ylmethanone
CID 134835171
(2-methyl-4-phenoxyphenyl)-thiophen-2-ylmethanone
CID 82051105
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
[4-(methoxymethyl)-3-methylphenyl]-thiophen-2-ylmethanone
CID 66635446
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714407
(5-hydroxy-1-benzofuran-3-yl)-thiophen-2-ylmethanone
CID 674272
(4-methoxy-2,3-dimethylphenyl)-thiophen-2-ylmethanone
CID 57091683
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone (CID 154058921) is (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone is Cc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C.
What is the InChIKey of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The InChIKey is HAMGANPNHPFOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3.
What are the key properties of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone has a molecular weight of 289.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 154058921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).