N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide

C19H23N3O4S — CID 42917643

IUPACN-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
SMILESCC1CCc2sc(C(=O)NNC(=O)CCCNC(=O)c3ccco3)cc2C1
InChIInChI=1S/C19H23N3O4S/c1-12-6-7-15-13(10-12)11-16(27-15)19(25)22-21-17(23)5-2-8-20-18(24)14-4-3-9-26-14/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyWMWVAVVEDICHCV-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.44
Rot. Bonds6

About N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide

N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 42917643) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
PubChem CID42917643
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
SMILESCC1CCc2sc(C(=O)NNC(=O)CCCNC(=O)c3ccco3)cc2C1
InChIInChI=1S/C19H23N3O4S/c1-12-6-7-15-13(10-12)11-16(27-15)19(25)22-21-17(23)5-2-8-20-18(24)14-4-3-9-26-14/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyWMWVAVVEDICHCV-UHFFFAOYSA-N
XLogP2.44
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-(furan-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9034359
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
(5R)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9080270
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide (CID 42917643) is N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide is CC1CCc2sc(C(=O)NNC(=O)CCCNC(=O)c3ccco3)cc2C1.
What is the InChIKey of N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is WMWVAVVEDICHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-6-7-15-13(10-12)11-16(27-15)19(25)22-21-17(23)5-2-8-20-18(24)14-4-3-9-26-14/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,20,24)(H,21,23)(H,22,25).
What are the key properties of N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 42917643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).