4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide

C19H21N5OS2 — CID 42933931

IUPAC4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide
SMILESNC(=O)C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C19H21N5OS2/c20-16(25)12-10-24(8-7-21-12)18-15-11-4-1-2-5-13(11)27-19(15)23-17(22-18)14-6-3-9-26-14/h3,6,9,12,21H,1-2,4-5,7-8,10H2,(H2,20,25)
InChIKeySXWYXHUOINXLLF-UHFFFAOYSA-N
MW399.55 g/mol
LogP2.56
Rot. Bonds3

About 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide

4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 42933931) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide
PubChem CID42933931
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide
SMILESNC(=O)C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C19H21N5OS2/c20-16(25)12-10-24(8-7-21-12)18-15-11-4-1-2-5-13(11)27-19(15)23-17(22-18)14-6-3-9-26-14/h3,6,9,12,21H,1-2,4-5,7-8,10H2,(H2,20,25)
InChIKeySXWYXHUOINXLLF-UHFFFAOYSA-N
XLogP2.56
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide with MolForge

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Related Compounds

4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 42927911
(10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62250836
12-chloro-10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2526639
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
2-thiophen-2-yl-4-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2524536
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003
4-piperazin-1-yl-2-thiophen-2-yl-5,6,7,8-tetrahydroquinazoline
CID 82169394
4-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine-3-carboxamide
CID 133452655
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 123744824
4-(2-thiophen-2-ylquinazolin-4-yl)morpholine-2-carboxamide
CID 49432802

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide?
The IUPAC name of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide (CID 42933931) is 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide?
The canonical SMILES for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide is NC(=O)C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1.
What is the InChIKey of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide?
The InChIKey is SXWYXHUOINXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c20-16(25)12-10-24(8-7-21-12)18-15-11-4-1-2-5-13(11)27-19(15)23-17(22-18)14-6-3-9-26-14/h3,6,9,12,21H,1-2,4-5,7-8,10H2,(H2,20,25).
What are the key properties of 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide?
4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 399.55 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 42933931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).