1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea

C21H23N5O2S — CID 55506674

IUPAC1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCC1CCc2sc(C(=O)NNC(=O)NCc3cnn(-c4ccccc4)c3)cc2C1
InChIInChI=1S/C21H23N5O2S/c1-14-7-8-18-16(9-14)10-19(29-18)20(27)24-25-21(28)22-11-15-12-23-26(13-15)17-5-3-2-4-6-17/h2-6,10,12-14H,7-9,11H2,1H3,(H,24,27)(H2,22,25,28)
InChIKeyVOBPRHWMCQPSKH-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.20
Rot. Bonds4

About 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea

1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 55506674) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID55506674
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCC1CCc2sc(C(=O)NNC(=O)NCc3cnn(-c4ccccc4)c3)cc2C1
InChIInChI=1S/C21H23N5O2S/c1-14-7-8-18-16(9-14)10-19(29-18)20(27)24-25-21(28)22-11-15-12-23-26(13-15)17-5-3-2-4-6-17/h2-6,10,12-14H,7-9,11H2,1H3,(H,24,27)(H2,22,25,28)
InChIKeyVOBPRHWMCQPSKH-UHFFFAOYSA-N
XLogP3.20
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8981405
(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97148732
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
CID 40792333
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008792
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 52553185
1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea
CID 27516597
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71886534
1-[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 97016691
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 55506674) is 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea is CC1CCc2sc(C(=O)NNC(=O)NCc3cnn(-c4ccccc4)c3)cc2C1.
What is the InChIKey of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is VOBPRHWMCQPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14-7-8-18-16(9-14)10-19(29-18)20(27)24-25-21(28)22-11-15-12-23-26(13-15)17-5-3-2-4-6-17/h2-6,10,12-14H,7-9,11H2,1H3,(H,24,27)(H2,22,25,28).
What are the key properties of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 409.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 55506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).