N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide

C23H28N4O4S2 — CID 4123677

IUPACN,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
SMILESNC(=O)c1c(NC(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2
InChIInChI=1S/C23H28N4O4S2/c24-20(30)18-12-6-1-3-8-14(12)32-22(18)26-16(28)10-5-11-17(29)27-23-19(21(25)31)13-7-2-4-9-15(13)33-23/h1-11H2,(H2,24,30)(H2,25,31)(H,26,28)(H,27,29)
InChIKeyGVAYLXJTEJJISB-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.51
Rot. Bonds8

About N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide (PubChem CID 4123677) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide.

Molecular Properties

Compound NameN,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
PubChem CID4123677
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
SMILESNC(=O)c1c(NC(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2
InChIInChI=1S/C23H28N4O4S2/c24-20(30)18-12-6-1-3-8-14(12)32-22(18)26-16(28)10-5-11-17(29)27-23-19(21(25)31)13-7-2-4-9-15(13)33-23/h1-11H2,(H2,24,30)(H2,25,31)(H,26,28)(H,27,29)
InChIKeyGVAYLXJTEJJISB-UHFFFAOYSA-N
XLogP3.51
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 108800692
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The IUPAC name of N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide (CID 4123677) is N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide.
What is the SMILES notation for N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The canonical SMILES for N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide is NC(=O)c1c(NC(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2.
What is the InChIKey of N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The InChIKey is GVAYLXJTEJJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c24-20(30)18-12-6-1-3-8-14(12)32-22(18)26-16(28)10-5-11-17(29)27-23-19(21(25)31)13-7-2-4-9-15(13)33-23/h1-11H2,(H2,24,30)(H2,25,31)(H,26,28)(H,27,29).
What are the key properties of N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide has a molecular weight of 488.64 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide is sourced from PubChem (CID 4123677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).