N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide

C21H19ClN4O5S — CID 91209705

IUPACN-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCC4CC=CC=C4Cl)sc3c2=O)nc1OC
InChIInChI=1S/C21H19ClN4O5S/c1-30-14-7-8-16(25-19(14)31-2)26-20(28)17-13(24-21(26)29)9-15(32-17)18(27)23-10-11-5-3-4-6-12(11)22/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyYVWINWHQLPPURI-UHFFFAOYSA-N
MW474.93 g/mol
LogP2.58
Rot. Bonds6

About N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide

N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 91209705) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID91209705
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC NameN-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCC4CC=CC=C4Cl)sc3c2=O)nc1OC
InChIInChI=1S/C21H19ClN4O5S/c1-30-14-7-8-16(25-19(14)31-2)26-20(28)17-13(24-21(26)29)9-15(32-17)18(27)23-10-11-5-3-4-6-12(11)22/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyYVWINWHQLPPURI-UHFFFAOYSA-N
XLogP2.58
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide (CID 91209705) is N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide is COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCC4CC=CC=C4Cl)sc3c2=O)nc1OC.
What is the InChIKey of N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is YVWINWHQLPPURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-30-14-7-8-16(25-19(14)31-2)26-20(28)17-13(24-21(26)29)9-15(32-17)18(27)23-10-11-5-3-4-6-12(11)22/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,27)(H,24,29).
What are the key properties of N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?
N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 474.93 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91209705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).