7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide

C27H32N4O4S — CID 19289177

About 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide

7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide (PubChem CID 19289177) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
• PubChem CID: 19289177
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
• SMILES: [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2
• InChI: InChI=1S/C27H32N4O4S/c1-3-30(4-2)18-10-9-17-15-20(24(28)35-21(17)16-18)25(32)29-26-23(19-7-5-6-8-22(19)36-26)27(33)31-11-13-34-14-12-31/h9-10,15-16,28H,3-8,11-14H2,1-2H3,(H,29,32)/b28-24-
• InChIKey: TZXQQJUPVWZCFB-COOPMVRXSA-N
• XLogP: 4.42
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide?

The IUPAC name of 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide (CID 19289177) is 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide.

What is the SMILES notation for 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide?

The canonical SMILES for 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2.

What is the InChIKey of 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide?

The InChIKey is TZXQQJUPVWZCFB-COOPMVRXSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-3-30(4-2)18-10-9-17-15-20(24(28)35-21(17)16-18)25(32)29-26-23(19-7-5-6-8-22(19)36-26)27(33)31-11-13-34-14-12-31/h9-10,15-16,28H,3-8,11-14H2,1-2H3,(H,29,32)/b28-24-.

What are the key properties of 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide?

7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 19289177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).