sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate

C21H28N3NaO2S — CID 141487529

IUPACsodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate
SMILESCc1c(N(C2=NCN(C(=O)[O-])C=C2)C2CC2)sc2c1C(C)(C)CCC2(C)C.[Na+]
InChIInChI=1S/C21H29N3O2S.Na/c1-13-16-17(21(4,5)10-9-20(16,2)3)27-18(13)24(14-6-7-14)15-8-11-23(12-22-15)19(25)26;/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,25,26);/q;+1/p-1
InChIKeyYLSHJPCTYNCOMI-UHFFFAOYSA-M
MW409.53 g/mol
LogP0.91
Rot. Bonds2

About sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate

sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate (PubChem CID 141487529) has the molecular formula C21H28N3NaO2S and a molecular weight of 409.53 g/mol. Its IUPAC name is sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate
PubChem CID141487529
Molecular FormulaC21H28N3NaO2S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Namesodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate
SMILESCc1c(N(C2=NCN(C(=O)[O-])C=C2)C2CC2)sc2c1C(C)(C)CCC2(C)C.[Na+]
InChIInChI=1S/C21H29N3O2S.Na/c1-13-16-17(21(4,5)10-9-20(16,2)3)27-18(13)24(14-6-7-14)15-8-11-23(12-22-15)19(25)26;/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,25,26);/q;+1/p-1
InChIKeyYLSHJPCTYNCOMI-UHFFFAOYSA-M
XLogP0.91
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The IUPAC name of sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate (CID 141487529) is sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The canonical SMILES for sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate is Cc1c(N(C2=NCN(C(=O)[O-])C=C2)C2CC2)sc2c1C(C)(C)CCC2(C)C.[Na+].
What is the InChIKey of sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate?
The InChIKey is YLSHJPCTYNCOMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N3O2S.Na/c1-13-16-17(21(4,5)10-9-20(16,2)3)27-18(13)24(14-6-7-14)15-8-11-23(12-22-15)19(25)26;/h8,11,14H,6-7,9-10,12H2,1-5H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate?
sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[cyclopropyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 141487529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).