2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C21H19N3O4S3 — CID 55505693

IUPAC2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1cccs1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C21H19N3O4S3/c25-18(16-8-4-11-29-16)17-13-5-1-2-7-15(13)30-21(17)22-20(26)14-6-3-9-24-10-12-31(27,28)23-19(14)24/h3-4,6,8-9,11H,1-2,5,7,10,12H2,(H,22,26)
InChIKeyUTSJYXWVHZTVJT-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.36
Rot. Bonds4

About 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 55505693) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound Name2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID55505693
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1cccs1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C21H19N3O4S3/c25-18(16-8-4-11-29-16)17-13-5-1-2-7-15(13)30-21(17)22-20(26)14-6-3-9-24-10-12-31(27,28)23-19(14)24/h3-4,6,8-9,11H,1-2,5,7,10,12H2,(H,22,26)
InChIKeyUTSJYXWVHZTVJT-UHFFFAOYSA-N
XLogP3.36
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide with MolForge

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Related Compounds

N-(2-benzamidophenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55679576
5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
CID 55608040
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 55505294
2-(2-methylpropylsulfonyl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 112830740
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 56500560
2-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]acetic acid
CID 119171374
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid
CID 119237007
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 43027925
[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)piperazin-1-yl]-phenylmethanone
CID 55383405

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 55505693) is 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is O=C(Nc1sc2c(c1C(=O)c1cccs1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12.
What is the InChIKey of 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is UTSJYXWVHZTVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c25-18(16-8-4-11-29-16)17-13-5-1-2-7-15(13)30-21(17)22-20(26)14-6-3-9-24-10-12-31(27,28)23-19(14)24/h3-4,6,8-9,11H,1-2,5,7,10,12H2,(H,22,26).
What are the key properties of 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 55505693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).