(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H19ClN4O3S — CID 41112767

IUPAC(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c2ccccc2O1
InChIInChI=1S/C23H19ClN4O3S/c1-13-14-11-20(32-23(14)28(26-13)16-8-4-3-7-15(16)24)22(30)27-12-19(21(29)25-2)31-18-10-6-5-9-17(18)27/h3-11,19H,12H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyLNGGAWMABCGEPB-IBGZPJMESA-N
MW466.95 g/mol
LogP4.20
Rot. Bonds3

About (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41112767) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41112767
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Name(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c2ccccc2O1
InChIInChI=1S/C23H19ClN4O3S/c1-13-14-11-20(32-23(14)28(26-13)16-8-4-3-7-15(16)24)22(30)27-12-19(21(29)25-2)31-18-10-6-5-9-17(18)27/h3-11,19H,12H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyLNGGAWMABCGEPB-IBGZPJMESA-N
XLogP4.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119503929
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone;hydrochloride
CID 119376528
(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365116
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119478640
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120944170
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 34941582
4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42907369
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
1-(2-chlorophenyl)-N-[2-(ethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119509052
1-(2-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16546983

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (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) is (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LNGGAWMABCGEPB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-13-14-11-20(32-23(14)28(26-13)16-8-4-3-7-15(16)24)22(30)27-12-19(21(29)25-2)31-18-10-6-5-9-17(18)27/h3-11,19H,12H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41112767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).