N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H19N3O3S2 — CID 43837061

IUPACN-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3S2/c1-12-18(10-13-6-8-14(9-7-13)23(25)26)28-20(21-12)22-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H,21,22,24)
InChIKeyKFYWDWLGKUXGMX-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.14
Rot. Bonds5

About N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 43837061) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID43837061
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3S2/c1-12-18(10-13-6-8-14(9-7-13)23(25)26)28-20(21-12)22-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H,21,22,24)
InChIKeyKFYWDWLGKUXGMX-UHFFFAOYSA-N
XLogP5.14
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 745509
CID 745509
CID 678894
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CID 702344
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CID 1225717
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CID 2463746
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CID 4111957
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CID 4399864
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CID 4641260
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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 43837061) is N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KFYWDWLGKUXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-12-18(10-13-6-8-14(9-7-13)23(25)26)28-20(21-12)22-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H,21,22,24).
What are the key properties of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 43837061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).