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

C21H26N4O5S2 — CID 43027925

IUPACN-[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
SMILESCOCCCNC(=O)c1c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)sc2c1CCCC2
InChIInChI=1S/C21H26N4O5S2/c1-30-11-4-9-22-20(27)18-15-5-2-3-6-16(15)31-21(18)23-19(26)14-7-8-17-24-32(28,29)12-10-25(17)13-14/h7-8,13H,2-6,9-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyASKZRPCZZKQQEO-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.83
Rot. Bonds7

About 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

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 (PubChem CID 43027925) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID43027925
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC NameN-[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
SMILESCOCCCNC(=O)c1c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)sc2c1CCCC2
InChIInChI=1S/C21H26N4O5S2/c1-30-11-4-9-22-20(27)18-15-5-2-3-6-16(15)31-21(18)23-19(26)14-7-8-17-24-32(28,29)12-10-25(17)13-14/h7-8,13H,2-6,9-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyASKZRPCZZKQQEO-UHFFFAOYSA-N
XLogP1.83
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55371203
N-butyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 36710961
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 31967046
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
N-(3-methoxypropyl)-2-[(2-methylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78802000
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCNC(=O)c1c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is ASKZRPCZZKQQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-30-11-4-9-22-20(27)18-15-5-2-3-6-16(15)31-21(18)23-19(26)14-7-8-17-24-32(28,29)12-10-25(17)13-14/h7-8,13H,2-6,9-12H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 478.60 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43027925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).