N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide

C22H21Cl2N5O5S — CID 155058630

About N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide

N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 155058630) has the molecular formula C22H21Cl2N5O5S and a molecular weight of 538.41 g/mol. Its IUPAC name is N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 155058630
• Molecular Formula: C22H21Cl2N5O5S
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.06
• IUPAC Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: C=CC(=O)NC1COCC1Nc1ncc2sc(C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)cc2n1
• InChI: InChI=1S/C22H21Cl2N5O5S/c1-4-17(30)26-11-8-34-9-12(11)28-22-25-7-16-10(27-22)5-15(35-16)21(31)29-20-18(23)13(32-2)6-14(33-3)19(20)24/h4-7,11-12H,1,8-9H2,2-3H3,(H,26,30)(H,29,31)(H,25,27,28)
• InChIKey: RLAKGDHBKGRGBG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide (CID 155058630) is N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide is C=CC(=O)NC1COCC1Nc1ncc2sc(C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)cc2n1.

What is the InChIKey of N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide?

The InChIKey is RLAKGDHBKGRGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O5S/c1-4-17(30)26-11-8-34-9-12(11)28-22-25-7-16-10(27-22)5-15(35-16)21(31)29-20-18(23)13(32-2)6-14(33-3)19(20)24/h4-7,11-12H,1,8-9H2,2-3H3,(H,26,30)(H,29,31)(H,25,27,28).

What are the key properties of N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide?

N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 538.41 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155058630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).