tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

C27H33N5O4S — CID 137480438

About tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (PubChem CID 137480438) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
• PubChem CID: 137480438
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@@H]3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4C3)sc2n1
• InChI: InChI=1S/C27H33N5O4S/c1-16-5-8-20-22(28)23(37-25(20)29-16)24(33)30-18-13-17-6-7-19(14-21(17)35-15-18)31-9-11-32(12-10-31)26(34)36-27(2,3)4/h5-8,14,18H,9-13,15,28H2,1-4H3,(H,30,33)/t18-/m0/s1
• InChIKey: ZGIREZWVJHUKRV-SFHVURJKSA-N
• XLogP: 3.98
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (CID 137480438) is tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@@H]3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4C3)sc2n1.

What is the InChIKey of tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The InChIKey is ZGIREZWVJHUKRV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-16-5-8-20-22(28)23(37-25(20)29-16)24(33)30-18-13-17-6-7-19(14-21(17)35-15-18)31-9-11-32(12-10-31)26(34)36-27(2,3)4/h5-8,14,18H,9-13,15,28H2,1-4H3,(H,30,33)/t18-/m0/s1.

What are the key properties of tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137480438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).