4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H13ClN2O3S — CID 42907369

IUPAC4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cc3c(Cl)cccc3s2)c2ccccc2O1
InChIInChI=1S/C18H13ClN2O3S/c19-11-4-3-7-15-10(11)8-16(25-15)18(23)21-9-14(17(20)22)24-13-6-2-1-5-12(13)21/h1-8,14H,9H2,(H2,20,22)
InChIKeyPIZFAIGVCNUTHE-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.45
Rot. Bonds2

About 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42907369) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42907369
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cc3c(Cl)cccc3s2)c2ccccc2O1
InChIInChI=1S/C18H13ClN2O3S/c19-11-4-3-7-15-10(11)8-16(25-15)18(23)21-9-14(17(20)22)24-13-6-2-1-5-12(13)21/h1-8,14H,9H2,(H2,20,22)
InChIKeyPIZFAIGVCNUTHE-UHFFFAOYSA-N
XLogP3.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096
(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41112767
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
4-(pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164614304
piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
piperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8944893
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
(2S)-4-(2,4-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595473
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42927104
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25347339

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42907369) is 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(C(=O)c2cc3c(Cl)cccc3s2)c2ccccc2O1.
What is the InChIKey of 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PIZFAIGVCNUTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c19-11-4-3-7-15-10(11)8-16(25-15)18(23)21-9-14(17(20)22)24-13-6-2-1-5-12(13)21/h1-8,14H,9H2,(H2,20,22).
What are the key properties of 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 372.83 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42907369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).