5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide

C14H7Cl2N5OS — CID 59647023

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide
SMILES[C-]#[N+]c1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C14H7Cl2N5OS/c1-19-14-20-10(5-2-3-6(15)7(16)4-5)8-9(17)11(12(18)22)23-13(8)21-14/h2-4H,17H2,(H2,18,22)
InChIKeyMWBGDCJJCVQGCV-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.90
Rot. Bonds2

About 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647023) has the molecular formula C14H7Cl2N5OS and a molecular weight of 364.22 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647023
Molecular FormulaC14H7Cl2N5OS
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide
SMILES[C-]#[N+]c1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C14H7Cl2N5OS/c1-19-14-20-10(5-2-3-6(15)7(16)4-5)8-9(17)11(12(18)22)23-13(8)21-14/h2-4H,17H2,(H2,18,22)
InChIKeyMWBGDCJJCVQGCV-UHFFFAOYSA-N
XLogP3.90
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-cyano-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 69236911
5-amino-2-(azetidin-1-yl)-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide;ethane
CID 143513419
5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane
CID 162000436
5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647009
5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647058
5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647118
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
5-amino-4-(3,4-dichlorophenyl)-2-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 71131626
6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-2-carboxamide;1-[5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 90909014
2-acetyl-5-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 90984701
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738661
5-amino-2-(butan-2-ylamino)-4-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513310

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide (CID 59647023) is 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide is [C-]#[N+]c1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MWBGDCJJCVQGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N5OS/c1-19-14-20-10(5-2-3-6(15)7(16)4-5)8-9(17)11(12(18)22)23-13(8)21-14/h2-4H,17H2,(H2,18,22).
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 364.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).