5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C21H21N3O3S — CID 135971587

IUPAC5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCC1CCc2ccccc2CC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C21H21N3O3S/c25-18-17(23-19(24-21(18)27)16-6-3-11-28-16)20(26)22-12-13-7-9-14-4-1-2-5-15(14)10-8-13/h1-6,11,13,25H,7-10,12H2,(H,22,26)(H,23,24,27)
InChIKeyWPAZPEFRYGRMPV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.13
Rot. Bonds4

About 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135971587) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135971587
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCC1CCc2ccccc2CC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C21H21N3O3S/c25-18-17(23-19(24-21(18)27)16-6-3-11-28-16)20(26)22-12-13-7-9-14-4-1-2-5-15(14)10-8-13/h1-6,11,13,25H,7-10,12H2,(H,22,26)(H,23,24,27)
InChIKeyWPAZPEFRYGRMPV-UHFFFAOYSA-N
XLogP3.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135971587) is 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCC1CCc2ccccc2CC1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is WPAZPEFRYGRMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18-17(23-19(24-21(18)27)16-6-3-11-28-16)20(26)22-12-13-7-9-14-4-1-2-5-15(14)10-8-13/h1-6,11,13,25H,7-10,12H2,(H,22,26)(H,23,24,27).
What are the key properties of 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135971587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).