N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

C20H19N3O4S — CID 55334194

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-23-19(26)11-8-7-10(9-13(11)20(23)27)17(25)22-18-15(16(21)24)12-5-3-2-4-6-14(12)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H,22,25)
InChIKeySSZQVDBQIDTPFZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.59
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55334194) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID55334194
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-23-19(26)11-8-7-10(9-13(11)20(23)27)17(25)22-18-15(16(21)24)12-5-3-2-4-6-14(12)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H,22,25)
InChIKeySSZQVDBQIDTPFZ-UHFFFAOYSA-N
XLogP2.59
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17335837
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55334254
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (CID 55334194) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is CN1C(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2C1=O.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is SSZQVDBQIDTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-23-19(26)11-8-7-10(9-13(11)20(23)27)17(25)22-18-15(16(21)24)12-5-3-2-4-6-14(12)28-18/h7-9H,2-6H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55334194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).